(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C26H28O7 — CID 15735847

IUPAC(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCO[C@@H]1[C@@H](O)c2c3c(c(O)c(C(=O)/C=C/c4ccc(O)cc4)c2OC1(C)C)C=CC(C)(C)O3
InChIInChI=1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1
InChIKeyLJHGFVOYNHBEEI-JSICGULGSA-N
MW452.50 g/mol
LogP4.40
Rot. Bonds4

About (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 15735847) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID15735847
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCO[C@@H]1[C@@H](O)c2c3c(c(O)c(C(=O)/C=C/c4ccc(O)cc4)c2OC1(C)C)C=CC(C)(C)O3
InChIInChI=1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1
InChIKeyLJHGFVOYNHBEEI-JSICGULGSA-N
XLogP4.40
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 78385099
7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate
CID 25245323
1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 85402242
(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 6479089
1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201265
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 102511796
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
CID 123518143
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
CID 163710358
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 15735847) is (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CO[C@@H]1[C@@H](O)c2c3c(c(O)c(C(=O)/C=C/c4ccc(O)cc4)c2OC1(C)C)C=CC(C)(C)O3.
What is the InChIKey of (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is LJHGFVOYNHBEEI-JSICGULGSA-N. The full InChI is InChI=1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1.
What are the key properties of (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 452.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 15735847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).